23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane

C25H23FN6O2 — CID 171529358

IUPAC23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane
SMILESCC.Cn1nc(C#N)c2c1C(=O)C1=C(NCC=C1)c1ccc(F)cc1COc1cc-2cnc1N
InChIInChI=1S/C23H17FN6O2.C2H6/c1-30-21-19(17(9-25)29-30)12-8-18(23(26)28-10-12)32-11-13-7-14(24)4-5-15(13)20-16(22(21)31)3-2-6-27-20;1-2/h2-5,7-8,10,27H,6,11H2,1H3,(H2,26,28);1-2H3
InChIKeyVHUDINNPQMZUIG-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.75
Rot. Bonds

About 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane

23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane (PubChem CID 171529358) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane.

Molecular Properties

Compound Name23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane
PubChem CID171529358
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane
SMILESCC.Cn1nc(C#N)c2c1C(=O)C1=C(NCC=C1)c1ccc(F)cc1COc1cc-2cnc1N
InChIInChI=1S/C23H17FN6O2.C2H6/c1-30-21-19(17(9-25)29-30)12-8-18(23(26)28-10-12)32-11-13-7-14(24)4-5-15(13)20-16(22(21)31)3-2-6-27-20;1-2/h2-5,7-8,10,27H,6,11H2,1H3,(H2,26,28);1-2H3
InChIKeyVHUDINNPQMZUIG-UHFFFAOYSA-N
XLogP3.75
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane with MolForge

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Related Compounds

(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one
CID 171529528
23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166837448
(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719126
(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one
CID 171529465
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
CID 166833156
5-chloro-3-ethyl-16-fluoro-10-methyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 176959145
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(6R)-23-amino-9-fluoro-14,16-dimethyl-13-oxo-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15(19),17,20(24),21-octaene-18-carbonitrile
CID 167264193
3-(cyclopropylmethyl)-16-fluoro-5,10-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166559793
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719325
19-amino-13-fluoro-4,8,16-trimethyl-7-oxo-9,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123165339
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
CID 164718690

Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane?
The IUPAC name of 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane (CID 171529358) is 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane.
What is the SMILES notation for 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane?
The canonical SMILES for 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane is CC.Cn1nc(C#N)c2c1C(=O)C1=C(NCC=C1)c1ccc(F)cc1COc1cc-2cnc1N.
What is the InChIKey of 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane?
The InChIKey is VHUDINNPQMZUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2.C2H6/c1-30-21-19(17(9-25)29-30)12-8-18(23(26)28-10-12)32-11-13-7-14(24)4-5-15(13)20-16(22(21)31)3-2-6-27-20;1-2/h2-5,7-8,10,27H,6,11H2,1H3,(H2,26,28);1-2H3.
What are the key properties of 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane?
23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane has a molecular weight of 458.50 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane is sourced from PubChem (CID 171529358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).